ATOMIC_SPECIES
Fe 55.845 Fe.upf

NUMERICAL_ORBITAL
Fe_gga_8au_100Ry_4s2p2d1f.orb

LATTICE_CONSTANT
1.880277359
LATTICE_VECTORS
    2.8274254848     0.0000000000     0.0000000000 #latvec1
    0.0000000000     2.8274254848     0.0000000000 #latvec2
    0.0000000000     0.0000000000     2.8274254848 #latvec3

ATOMIC_POSITIONS
Direct

Fe #label
1 #magnetism
2 #number of atoms
    0.0000000000     0.0000000000     0.0000000000 mag 1.25 1.25 1.25 sc 1 1 1
    0.500000000     0.500000000     0.500000000 mag 1.25 1.25 1.25 sc 1 1 1
